1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea

C17H16ClN3O2 — CID 112976946

IUPAC1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16ClN3O2/c1-12-5-6-15(18)16(9-12)23-8-7-20-17(22)21-14-4-2-3-13(10-14)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22)
InChIKeyMDGUHPOSEXAGAZ-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.72
Rot. Bonds5

About 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea

1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea (PubChem CID 112976946) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
PubChem CID112976946
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16ClN3O2/c1-12-5-6-15(18)16(9-12)23-8-7-20-17(22)21-14-4-2-3-13(10-14)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22)
InChIKeyMDGUHPOSEXAGAZ-UHFFFAOYSA-N
XLogP3.72
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972330
1-(3-cyanophenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 112976924
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
ethyl 4-[2-(2-chloro-5-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976938
1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971990
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea (CID 112976946) is 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea is Cc1ccc(Cl)c(OCCNC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea?
The InChIKey is MDGUHPOSEXAGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-12-5-6-15(18)16(9-12)23-8-7-20-17(22)21-14-4-2-3-13(10-14)11-19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea?
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea has a molecular weight of 329.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 112976946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).